[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane

C18H28F6O4 — CID 89000379

IUPAC[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane
SMILESCC(C)C(OC1CCCCC1)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1
InChIInChI=1S/C18H28F6O4/c1-12(2)14(26-13-8-4-3-5-9-13)27-16(17(19,20)21,18(22,23)24)15(28-25)10-6-7-11-15/h12-14,25H,3-11H2,1-2H3
InChIKeyPPBDAQARRLSIFY-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.00
Rot. Bonds7

About [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane

[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane (PubChem CID 89000379) has the molecular formula C18H28F6O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane.

Molecular Properties

Compound Name[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane
PubChem CID89000379
Molecular FormulaC18H28F6O4
Molecular Weight422.41 g/mol
Exact Mass422.19
IUPAC Name[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane
SMILESCC(C)C(OC1CCCCC1)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1
InChIInChI=1S/C18H28F6O4/c1-12(2)14(26-13-8-4-3-5-9-13)27-16(17(19,20)21,18(22,23)24)15(28-25)10-6-7-11-15/h12-14,25H,3-11H2,1-2H3
InChIKeyPPBDAQARRLSIFY-UHFFFAOYSA-N
XLogP6.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane?
The IUPAC name of [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane (CID 89000379) is [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane.
What is the SMILES notation for [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane?
The canonical SMILES for [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane is CC(C)C(OC1CCCCC1)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1.
What is the InChIKey of [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane?
The InChIKey is PPBDAQARRLSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4/c1-12(2)14(26-13-8-4-3-5-9-13)27-16(17(19,20)21,18(22,23)24)15(28-25)10-6-7-11-15/h12-14,25H,3-11H2,1-2H3.
What are the key properties of [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane?
[1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane has a molecular weight of 422.41 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane is sourced from PubChem (CID 89000379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).